RefMet Compound Details
RefMet ID, RefMet name, exact mass and formula | ||
RefMet ID | RM0153715 | |
---|---|---|
RefMet name | 13S-HpODE | |
Systematic name | 13S-hydroperoxy-9Z,11E-octadecadienoic acid | |
Synonyms | PubChem Synonyms | |
Sum Composition | FA 18:2;O2 | View other entries in RefMet with this sum composition |
Exact mass | 312.230060 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
Formula | C18H32O4 | View other entries in RefMet with this formula |
Molecular descriptors | ||
Molfile | 2071 (Download molfile/View MW Metabolite Database details) | |
InChI | InChI=1S/C18H32O4/c1-2-3-11-14-17(22-21)15-12-9-7-5-4-6-8-10-13-16-18(19)20/h7,9,12,15,17,21H,2-6,8,10-11,13-14,16H2,1H3,(H,19,20) /b9-7-,15-12+/t17-/m0/s1 | |
InChIKey | JDSRHVWSAMTSSN-IRQZEAMPSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
SMILES | CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Chemical/Biochemical Classification | ||
Super Class | Fatty Acyls | |
Main Class | Octadecanoids | |
Sub Class | HpODE | |
Distribution of 13S-HpODE in NMDR studies | ||
Species | Plot Species distribution | |
Sample source | Plot Sample source(tissue) distribution | |
Platform | Platform (MS/NMR) used for detection | |
Chromatography | Chromatography methods used for detection | |
Studies | NMDR Studies reporting 13S-HpODE | |
External Links | ||
Pubchem CID | 5280720 | |
LIPID MAPS | LMFA02000034 | |
ChEBI ID | 15655 | |
KEGG ID | C04717 | |
HMDB ID | HMDB0003871 | |
Chemspider ID | 4444304 | |
Structural annotation level | ||
Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) |
Table of KEGG reactions in human pathways involving 13S-HpODE
Rxn ID | KEGG Reaction | Enzyme |
---|---|---|
R03626 | Linoleate + Oxygen <=> (9Z,11E)-(13S)-13-Hydroperoxyoctadeca-9,11-dienoic acid | Linoleate:oxygen 13-oxidoreductase |
Table of KEGG human pathways containing 13S-HpODE
Pathway ID | Human Pathway | # of reactions |
---|---|---|
hsa00591 | Linoleic acid metabolism | 1 |